Comprehensive data on a 2D-QSAR model for Heme Oxygenase isoform 1 inhibitors

• Main Authors: Emanuele Amata, Agostino Marrazzo, Maria Dichiara, Maria N. Modica, Loredana Salerno, Orazio Prezzavento, Giovanni Nastasi, Antonio Rescifina, Giuseppe Romeo, Valeria PittalÃ
• Format: Article
• Language: English
• Published: Elsevier 2017-12-01
• Series: Data in Brief
• Online Access: http://www.sciencedirect.com/science/article/pii/S2352340917304675
• ISSN: 2352-3409

The data have been obtained from the Heme Oxygenase Database (HemeOxDB) and refined according to the 2D-QSAR requirements. These data provide information about a set of more than 380 Heme Oxygenase-1 (HO-1) inhibitors. The development of the 2D-QSAR model has been undertaken with the use of CORAL software using SMILES, molecular graphs and hybrid descriptors (SMILES and graph together). The 2D-QSAR model regressions for HO-1 half maximal inhibitory concentration (IC50) expressed as pIC50 (pIC50=âLogIC50) are here included. The 2D-QSAR model was also employed to predict the HO-1 pIC50values of the FDA approved drugs that are herewith reported. Keywords: Heme Oxygenase, 2D-QSAR, pIC50 prediction, FDA, CORAL